(1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione

C34H36F3N3O6 — CID 122165391

IUPAC(1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
SMILESO=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(Cc4ccc(OC(F)(F)F)cc4)C[C@@H]13)CC[C@@H]2O
InChIInChI=1S/C34H36F3N3O6/c35-34(36,37)46-26-9-6-22(7-10-26)20-39-15-16-40-28(21-39)32(42)38-19-31-29(41)13-11-25(45-31)14-17-44-30-18-24(8-12-27(30)33(40)43)23-4-2-1-3-5-23/h1-10,12,18,25,28-29,31,41H,11,13-17,19-21H2,(H,38,42)/t25-,28-,29-,31+/m0/s1
InChIKeyCDPVIYPACBSOIL-WFKKSYCUSA-N
MW639.67 g/mol
LogP4.39
Rot. Bonds4

About (1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione

(1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione (PubChem CID 122165391) has the molecular formula C34H36F3N3O6 and a molecular weight of 639.67 g/mol. Its IUPAC name is (1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione.

Molecular Properties

Compound Name(1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
PubChem CID122165391
Molecular FormulaC34H36F3N3O6
Molecular Weight639.67 g/mol
Exact Mass639.26
IUPAC Name(1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
SMILESO=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(Cc4ccc(OC(F)(F)F)cc4)C[C@@H]13)CC[C@@H]2O
InChIInChI=1S/C34H36F3N3O6/c35-34(36,37)46-26-9-6-22(7-10-26)20-39-15-16-40-28(21-39)32(42)38-19-31-29(41)13-11-25(45-31)14-17-44-30-18-24(8-12-27(30)33(40)43)23-4-2-1-3-5-23/h1-10,12,18,25,28-29,31,41H,11,13-17,19-21H2,(H,38,42)/t25-,28-,29-,31+/m0/s1
InChIKeyCDPVIYPACBSOIL-WFKKSYCUSA-N
XLogP4.39
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.67
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione with MolForge

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Related Compounds

(1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165383
tert-butyl (1R,5S,21S,24S)-24-hydroxy-4,11-dioxo-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-7-carboxylate
CID 122165462
(1R,5S,21S,24S)-24-hydroxy-7-[(4-methylsulfonylphenyl)methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165081
(1R,5S,21S,24S)-24-hydroxy-7-[(3-methoxyphenyl)methyl]-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165108
N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide
CID 122165116
(1R,5S,21S,24S)-24-hydroxy-7-methyl-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165100
N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 125415997
N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 122165415
N-[4-[[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-6-yl]methyl]phenyl]acetamide
CID 125415933
N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
CID 122165261
4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid
CID 122165148
(1R,5S,8S,20S,23S)-6-cyclobutyl-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
CID 125416034

Frequently Asked Questions

What is the IUPAC name of (1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione?
The IUPAC name of (1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione (CID 122165391) is (1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione.
What is the SMILES notation for (1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione?
The canonical SMILES for (1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione is O=C1NC[C@H]2O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N3CCN(Cc4ccc(OC(F)(F)F)cc4)C[C@@H]13)CC[C@@H]2O.
What is the InChIKey of (1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione?
The InChIKey is CDPVIYPACBSOIL-WFKKSYCUSA-N. The full InChI is InChI=1S/C34H36F3N3O6/c35-34(36,37)46-26-9-6-22(7-10-26)20-39-15-16-40-28(21-39)32(42)38-19-31-29(41)13-11-25(45-31)14-17-44-30-18-24(8-12-27(30)33(40)43)23-4-2-1-3-5-23/h1-10,12,18,25,28-29,31,41H,11,13-17,19-21H2,(H,38,42)/t25-,28-,29-,31+/m0/s1.
What are the key properties of (1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione?
(1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione has a molecular weight of 639.67 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione is sourced from PubChem (CID 122165391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).